4-(1-docosyl-2-ethenyl-pyridin-1-ium-3-yl)-N,N-dimethyl-aniline sulfate

Systemtic Name: 4-(1-docosyl-2-ethenyl-pyridin-1-ium-3-yl)-N,N-dimethyl-aniline sulfate Openeye Name: 4-(1-docosyl-2-vinyl-pyridin-1-ium-3-yl)-N,N-dimethyl-aniline sulfate CAS Name: 4-(1-docosyl-2-ethenyl-3-pyridin-1-iumyl)-N,N-dimethylaniline sulfate IUPAC Name: 4-(1-docosyl-2-ethenylpyridin-1-ium-3-yl)-N,N-dimethylaniline sulfate Traditional Name: [4-(1-behenyl-2-vinyl-pyridin-1-ium-3-yl)phenyl]-dimethyl-amine sulfate Formula: C37H61N2O4S- MolecularWeight: 629.95624

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1C=C)C2=CC=C(C=C2)N(C)C.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1C=C)C2=CC=C(C=C2)N(C)C.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C37H61N2.H2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-39-33-26-27-36(37(39)6-2)34-28-30-35(31-29-34)38(3)4;1-5(2,3)4/h6,26-31,33H,2,5,7-25,32H2,1,3-4H3;(H2,1,2,3,4)/q+1;/p-2